MMsINC Database Search


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MMsINC code: MMs02700249

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S=C1N(C)C(=O)C(=Cc2c3c(n(c2)CCC)cccc3)C(=O)N1C

InChI:

InChI=1/C18H19N3O2S/c1-4-9-21-11-12(13-7-5-6-8-15(13)21)10-14-16(22)19(2)18(24)20(3)17(14)23/h5-8,10-11H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9502 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -4.56529	SlogP: 2.9164	Reactive groups: 0

Topological Properties
Globularity: 0.100974	Sterimol/B1: 2.36737	Sterimol/B2: 2.65391	Sterimol/B3: 5.31764
Sterimol/B4: 9.162	Sterimol/L: 14.8138

Surface and Volume Properties
Accessible surface: 579.292	Positive charged surface: 376.117	Negative charged surface: 198.324	Volume: 320.625
Hydrophobic surface: 437.417	Hydrophilic surface: 141.875

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.